ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1612
1613
1614
1615
1616
1617
1618
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Aug-2020	/NEB NEB-4R-red-glyoxylate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.13000943; eV
	30-Jun-2020	i442104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-191.15508978; eV
	30-Jun-2020	i451104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-185.90434493; eV
	15-Aug-2020	/NEB freq-Cu(100)-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-349.65738701; eV
	5-May-2020	XPS-4R-red-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1807.74580751; eV
	5-May-2020	XPS-4T-ox-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1918.69748742; eV
	5-May-2020	XPS-4R-ox-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1916.51060163; eV
	5-May-2020	XPS-6L-ox-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1903.28370743; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-135.17646032; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1864.03986052; eV

Results 16141-16150 of 104515 (Search time: 0.012 seconds).